CID 169118747

C24H22BF4N7O5 — CID 169118747

IUPAC—
SMILES[B]C(O)(O)Oc1cnc(-c2cc3ccn(CCC[C@H](C)Nc4cn[nH]c(=O)c4C(F)(F)F)c(=O)c3cc2F)nc1N
InChIInChI=1S/C24H22BF4N7O5/c1-11(33-16-9-32-35-21(37)18(16)23(27,28)29)3-2-5-36-6-4-12-7-14(15(26)8-13(12)22(36)38)20-31-10-17(19(30)34-20)41-24(25,39)40/h4,6-11,39-40H,2-3,5H2,1H3,(H2,30,31,34)(H2,33,35,37)/t11-/m0/s1
InChIKeySHLFJINRNSUSBK-NSHDSACASA-N
MW575.29 g/mol
LogP1.71
Rot. Bonds9

About CID 169118747

CID 169118747 (PubChem CID 169118747) has the molecular formula C24H22BF4N7O5 and a molecular weight of 575.29 g/mol.

Molecular Properties

Compound NameCID 169118747
PubChem CID169118747
Molecular FormulaC24H22BF4N7O5
Molecular Weight575.29 g/mol
Exact Mass575.17
IUPAC Name—
SMILES[B]C(O)(O)Oc1cnc(-c2cc3ccn(CCC[C@H](C)Nc4cn[nH]c(=O)c4C(F)(F)F)c(=O)c3cc2F)nc1N
InChIInChI=1S/C24H22BF4N7O5/c1-11(33-16-9-32-35-21(37)18(16)23(27,28)29)3-2-5-36-6-4-12-7-14(15(26)8-13(12)22(36)38)20-31-10-17(19(30)34-20)41-24(25,39)40/h4,6-11,39-40H,2-3,5H2,1H3,(H2,30,31,34)(H2,33,35,37)/t11-/m0/s1
InChIKeySHLFJINRNSUSBK-NSHDSACASA-N
XLogP1.71
TPSA181.27 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.29
LogP ≤ 51.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 169118747?
The IUPAC name of CID 169118747 (CID 169118747) is not available.
What is the SMILES notation for CID 169118747?
The canonical SMILES for CID 169118747 is [B]C(O)(O)Oc1cnc(-c2cc3ccn(CCC[C@H](C)Nc4cn[nH]c(=O)c4C(F)(F)F)c(=O)c3cc2F)nc1N.
What is the InChIKey of CID 169118747?
The InChIKey is SHLFJINRNSUSBK-NSHDSACASA-N. The full InChI is InChI=1S/C24H22BF4N7O5/c1-11(33-16-9-32-35-21(37)18(16)23(27,28)29)3-2-5-36-6-4-12-7-14(15(26)8-13(12)22(36)38)20-31-10-17(19(30)34-20)41-24(25,39)40/h4,6-11,39-40H,2-3,5H2,1H3,(H2,30,31,34)(H2,33,35,37)/t11-/m0/s1.
What are the key properties of CID 169118747?
CID 169118747 has a molecular weight of 575.29 g/mol, XLogP of 1.71, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169118747 is sourced from PubChem (CID 169118747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).